5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran

C29H40F4O2 — CID 118359057

IUPAC5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(OC(F)F)c(F)c4)=CO3)CC2)CC1
InChIInChI=1S/C29H40F4O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27-15-14-23(18-34-27)24-16-25(30)28(26(31)17-24)35-29(32)33/h16-22,27,29H,2-15H2,1H3
InChIKeyOIQSNSWNQQUKDD-UHFFFAOYSA-N
MW496.63 g/mol
LogP9.28
Rot. Bonds9

About 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran

5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran (PubChem CID 118359057) has the molecular formula C29H40F4O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran
PubChem CID118359057
Molecular FormulaC29H40F4O2
Molecular Weight496.63 g/mol
Exact Mass496.30
IUPAC Name5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(OC(F)F)c(F)c4)=CO3)CC2)CC1
InChIInChI=1S/C29H40F4O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27-15-14-23(18-34-27)24-16-25(30)28(26(31)17-24)35-29(32)33/h16-22,27,29H,2-15H2,1H3
InChIKeyOIQSNSWNQQUKDD-UHFFFAOYSA-N
XLogP9.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran with MolForge

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Related Compounds

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
CID 23364828
CID 23364828
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571
2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene
CID 162547613
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
CID 118358995
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran (CID 118359057) is 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran is CCCCCC1CCC(C2CCC(C3CCC(c4cc(F)c(OC(F)F)c(F)c4)=CO3)CC2)CC1.
What is the InChIKey of 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran?
The InChIKey is OIQSNSWNQQUKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F4O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27-15-14-23(18-34-27)24-16-25(30)28(26(31)17-24)35-29(32)33/h16-22,27,29H,2-15H2,1H3.
What are the key properties of 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran?
5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran has a molecular weight of 496.63 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118359057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).